8-cyclopentyl-N-[[3-fluoro-5-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]phenyl]methyl]-7H-purine-6-carboxamide

C28H26FN7O3S — CID 170765671

IUPAC8-cyclopentyl-N-[[3-fluoro-5-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]phenyl]methyl]-7H-purine-6-carboxamide
SMILESCS(=O)(=O)c1ccc(-n2cc(-c3cc(F)cc(CNC(=O)c4ncnc5nc(C6CCCC6)[nH]c45)c3)cn2)cc1
InChIInChI=1S/C28H26FN7O3S/c1-40(38,39)23-8-6-22(7-9-23)36-15-20(14-33-36)19-10-17(11-21(29)12-19)13-30-28(37)25-24-27(32-16-31-25)35-26(34-24)18-4-2-3-5-18/h6-12,14-16,18H,2-5,13H2,1H3,(H,30,37)(H,31,32,34,35)
InChIKeyLLZHPOZFCBJBEN-UHFFFAOYSA-N
MW559.63 g/mol
LogP4.34
Rot. Bonds7

About 8-cyclopentyl-N-[[3-fluoro-5-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]phenyl]methyl]-7H-purine-6-carboxamide

8-cyclopentyl-N-[[3-fluoro-5-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]phenyl]methyl]-7H-purine-6-carboxamide (PubChem CID 170765671) has the molecular formula C28H26FN7O3S and a molecular weight of 559.63 g/mol. Its IUPAC name is 8-cyclopentyl-N-[[3-fluoro-5-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]phenyl]methyl]-7H-purine-6-carboxamide.

Molecular Properties

Compound Name8-cyclopentyl-N-[[3-fluoro-5-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]phenyl]methyl]-7H-purine-6-carboxamide
PubChem CID170765671
Molecular FormulaC28H26FN7O3S
Molecular Weight559.63 g/mol
Exact Mass559.18
IUPAC Name8-cyclopentyl-N-[[3-fluoro-5-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]phenyl]methyl]-7H-purine-6-carboxamide
SMILESCS(=O)(=O)c1ccc(-n2cc(-c3cc(F)cc(CNC(=O)c4ncnc5nc(C6CCCC6)[nH]c45)c3)cn2)cc1
InChIInChI=1S/C28H26FN7O3S/c1-40(38,39)23-8-6-22(7-9-23)36-15-20(14-33-36)19-10-17(11-21(29)12-19)13-30-28(37)25-24-27(32-16-31-25)35-26(34-24)18-4-2-3-5-18/h6-12,14-16,18H,2-5,13H2,1H3,(H,30,37)(H,31,32,34,35)
InChIKeyLLZHPOZFCBJBEN-UHFFFAOYSA-N
XLogP4.34
TPSA135.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.63
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 8-cyclopentyl-N-[[3-fluoro-5-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]phenyl]methyl]-7H-purine-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-cyclopentyl-N-[[3-fluoro-5-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]phenyl]methyl]-7H-purine-6-carboxamide?
The IUPAC name of 8-cyclopentyl-N-[[3-fluoro-5-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]phenyl]methyl]-7H-purine-6-carboxamide (CID 170765671) is 8-cyclopentyl-N-[[3-fluoro-5-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]phenyl]methyl]-7H-purine-6-carboxamide.
What is the SMILES notation for 8-cyclopentyl-N-[[3-fluoro-5-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]phenyl]methyl]-7H-purine-6-carboxamide?
The canonical SMILES for 8-cyclopentyl-N-[[3-fluoro-5-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]phenyl]methyl]-7H-purine-6-carboxamide is CS(=O)(=O)c1ccc(-n2cc(-c3cc(F)cc(CNC(=O)c4ncnc5nc(C6CCCC6)[nH]c45)c3)cn2)cc1.
What is the InChIKey of 8-cyclopentyl-N-[[3-fluoro-5-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]phenyl]methyl]-7H-purine-6-carboxamide?
The InChIKey is LLZHPOZFCBJBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN7O3S/c1-40(38,39)23-8-6-22(7-9-23)36-15-20(14-33-36)19-10-17(11-21(29)12-19)13-30-28(37)25-24-27(32-16-31-25)35-26(34-24)18-4-2-3-5-18/h6-12,14-16,18H,2-5,13H2,1H3,(H,30,37)(H,31,32,34,35).
What are the key properties of 8-cyclopentyl-N-[[3-fluoro-5-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]phenyl]methyl]-7H-purine-6-carboxamide?
8-cyclopentyl-N-[[3-fluoro-5-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]phenyl]methyl]-7H-purine-6-carboxamide has a molecular weight of 559.63 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopentyl-N-[[3-fluoro-5-[1-(4-methylsulfonylphenyl)pyrazol-4-yl]phenyl]methyl]-7H-purine-6-carboxamide is sourced from PubChem (CID 170765671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).